QUADRUPOLE-MOMENTS, DIPOLE QUADRUPOLE-A AND QUADRUPOLE-C POLARIZABILITIES BY MEANS OF PERTURBATION-THEORY

被引：7

作者：

ESPINOZA, LL

TORO, A

FUENTEALBA, P

机构：

[1] Department of Chemistry, Faculty of Sciences, University of Chile, Santiago

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1979年 / 16卷 / 05期

关键词：

D O I：

10.1002/qua.560160502

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Quadrupole moments, dipole quadrupole polarizability A, and quadrupole polarizability C values have been obtained for a set of organic molecules, in both the ground and first singlet excited states, by means of Rayleigh–Schrödinger perturbation theory. Computations for π systems have been carried out using the PPP‐SCF procedure. Results are discussed through the paper and compared with available experimental and theoretical information. Quadrupole moments are shown to be very sensitive to the quality of the wave functions, and the A and C polarizabilities are highly dependent on geometries. Copyright © 1979 John Wiley & Sons, Inc.

引用

页码：939 / 954

页数：16

共 22 条

[1] CRYSTAL SYMMETRY AND PHYSICAL PROPERTIES - APPLICATION OF GROUP THEORY [J].